PubChemLite - Epiglucoisatisin (C21H26N2O12S2)

Structural Information

Molecular Formula

SMILES

C=CC(C/C(=N/OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O)OC(=O)CC2C3=CC=CC=C3NC2=O

InChI

InChI=1S/C21H26N2O12S2/c1-2-10(33-16(25)8-12-11-5-3-4-6-13(11)22-20(12)29)7-15(23-35-37(30,31)32)36-21-19(28)18(27)17(26)14(9-24)34-21/h2-6,10,12,14,17-19,21,24,26-28H,1,7-9H2,(H,22,29)(H,30,31,32)/b23-15-

InChIKey

NTDBYDWMVLRHLG-HAHDFKILSA-N

Compound name

[(5Z)-5-sulfooxyimino-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-1-en-3-yl] 2-(2-oxo-1,3-dihydroindol-3-yl)acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	563.09998	215.1
[M+Na]+	585.08192	213.7
[M-H]-	561.08542	212.6
[M+NH4]+	580.12652	215.0
[M+K]+	601.05586	212.1
[M+H-H2O]+	545.08996	210.2
[M+HCOO]-	607.09090	211.8
[M+CH3COO]-	621.10655	240.0
[M+Na-2H]-	583.06737	214.3
[M]+	562.09215	218.3
[M]-	562.09325	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.09998

215.1

[M+Na]+

585.08192

213.7

[M-H]-

561.08542

212.6

[M+NH4]+

580.12652

215.0

[M+K]+

601.05586

212.1

[M+H-H2O]+

545.08996

210.2

[M+HCOO]-

607.09090

211.8

[M+CH3COO]-

621.10655

240.0

[M+Na-2H]-

583.06737

214.3

[M]+

562.09215

218.3

[M]-

562.09325

218.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Epiglucoisatisin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe